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BioLiP

PDB CCD ID: AD3
Number of entries in BioLiP: 9
Chemical formula: C11 H14 N4 O4
InChI: InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey: DBZQFUNLCALWDY-PNHWDRBUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N
CACTVS 3.341Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
ACDLabs 10.04n1c3c(n(c1)C2OC(C(O)C2O)CO)ccnc3N
CACTVS 3.341Nc1nccc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
Name:3-DEAZA-ADENOSINE
ChEMBL: CHEMBL202701
DrugBank: DB04546
ZINC: ZINC000018193375
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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